N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine

C13H20F3N3O — CID 43748994

IUPACN-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
SMILESCc1[nH]ncc1CNC1CCCC(OCC(F)(F)F)C1
InChIInChI=1S/C13H20F3N3O/c1-9-10(7-18-19-9)6-17-11-3-2-4-12(5-11)20-8-13(14,15)16/h7,11-12,17H,2-6,8H2,1H3,(H,18,19)
InChIKeyPHMLAZBHYQVZNC-UHFFFAOYSA-N
MW291.32 g/mol
LogP2.70
Rot. Bonds5

About N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine

N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine (PubChem CID 43748994) has the molecular formula C13H20F3N3O and a molecular weight of 291.32 g/mol. Its IUPAC name is N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine.

Molecular Properties

Compound NameN-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
PubChem CID43748994
Molecular FormulaC13H20F3N3O
Molecular Weight291.32 g/mol
Exact Mass291.16
IUPAC NameN-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
SMILESCc1[nH]ncc1CNC1CCCC(OCC(F)(F)F)C1
InChIInChI=1S/C13H20F3N3O/c1-9-10(7-18-19-9)6-17-11-3-2-4-12(5-11)20-8-13(14,15)16/h7,11-12,17H,2-6,8H2,1H3,(H,18,19)
InChIKeyPHMLAZBHYQVZNC-UHFFFAOYSA-N
XLogP2.70
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-4-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
CID 52910283
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
CID 43748993
N-(1H-pyrazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
CID 43748997
N-[1-(1H-pyrazol-5-yl)ethyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
CID 60971795
5-methyl-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]-1H-pyrazole-4-carboxamide
CID 61693527
N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
CID 79568795
N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
CID 81867700
4,4-difluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]cyclohexan-1-amine
CID 126773028
4-{[(3-methyl-1H-pyrazol-4-yl)methyl]amino}cyclohexan-1-ol
CID 43663529
[(3-methyl-1H-pyrazol-4-yl)methyl][(oxolan-2-yl)methyl]amine
CID 43663561
3-cyclohexyloxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]propan-1-amine
CID 43663679
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-propan-2-yloxypropan-1-amine
CID 43663686

Frequently Asked Questions

What is the IUPAC name of N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine?
The IUPAC name of N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine (CID 43748994) is N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine.
What is the SMILES notation for N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine?
The canonical SMILES for N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine is Cc1[nH]ncc1CNC1CCCC(OCC(F)(F)F)C1.
What is the InChIKey of N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine?
The InChIKey is PHMLAZBHYQVZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3O/c1-9-10(7-18-19-9)6-17-11-3-2-4-12(5-11)20-8-13(14,15)16/h7,11-12,17H,2-6,8H2,1H3,(H,18,19).
What are the key properties of N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine?
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine has a molecular weight of 291.32 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine is sourced from PubChem (CID 43748994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).